2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

C21H32IN5 — CID 111621923

IUPAC2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C21H31N5.HI/c1-6-22-21(24-14-17(3)18-11-9-16(2)10-12-18)25-15-19-8-7-13-23-20(19)26(4)5;/h7-13,17H,6,14-15H2,1-5H3,(H2,22,24,25);1H
InChIKeyMNAOIZIZVQHDIA-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.93
Rot. Bonds7

About 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111621923) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111621923
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC Name2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N(C)C)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C21H31N5.HI/c1-6-22-21(24-14-17(3)18-11-9-16(2)10-12-18)25-15-19-8-7-13-23-20(19)26(4)5;/h7-13,17H,6,14-15H2,1-5H3,(H2,22,24,25);1H
InChIKeyMNAOIZIZVQHDIA-UHFFFAOYSA-N
XLogP3.93
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715637
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493539
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948137
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676886
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203378
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111606211
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603014
1-ethyl-2-[(3-methyl-2-pyridinyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111788533
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429417
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410504
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255720
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007177

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (CID 111621923) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N(C)C)NCC(C)c1ccc(C)cc1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is MNAOIZIZVQHDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-6-22-21(24-14-17(3)18-11-9-16(2)10-12-18)25-15-19-8-7-13-23-20(19)26(4)5;/h7-13,17H,6,14-15H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 481.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111621923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).